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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at ROHF/6-311G**
Calculated values were scaled by 0.9126.

Species Name mode Symmetry Experiment Theory difference ratio
COBr2 Carbonic dibromide 4 B1 757 525 -232 1.443
COBr2 Carbonic dibromide 6 B2 512 360 -152 1.422
CH3 Methyl radical 2 A2" 606 343 -264 1.770
CH2OH Hydroxymethyl radical 8 A 482 822 340 0.586
CH2OH Hydroxymethyl radical 9 A 234 379 145 0.617
C2H3+ vinyl cation 2 A1 2217 2910 693 0.762
O2+ diatomic oxygen cation 1 Σg 1906 2315 409 0.823
ZnCl Zinc monochloride 1 Σ 391 284 -107 1.375
S3- Sulfur trimer anion 3 B2 594 410 -184 1.450
CuH Copper monohydride 1 Σ 1941 1544 -398 1.258
CuH Copper monohydride 1 Σ 1941 1544 -398 1.258
CuH Copper monohydride 1 Σ 1941 1544 -398 1.258
CuH Copper monohydride 1 Σ 1941 1544 -398 1.258
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
NBr nitrogen monobromide 1 Σ 692 545 -147 1.270
ZnH Zinc monohydride 1 Σ 1608 1270 -337 1.265
BrO Bromine monoxide 1 Σ 726 557 -169 1.304
ZnCH3 Zinc monomethyl 6 E 315 584 269 0.540
C2Cl2+ dichloroacetylene cation 5 Πu 233 193 -40 1.209